ChemSpider 2D Image | 4a-Hydroxy-2,9,9-trimethyl-5-methylenehexahydro-8H-oxireno[1,7a]indeno[3a,4-b]furan-6(2H)-one | C15H20O4

4a-Hydroxy-2,9,9-trimethyl-5-methylenehexahydro-8H-oxireno[1,7a]indeno[3a,4-b]furan-6(2H)-one

  • Molecular FormulaC15H20O4
  • Average mass264.317 Da
  • Monoisotopic mass264.136169 Da
  • ChemSpider ID2339161

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4a-Hydroxy-2,9,9-trimethyl-5-methylenehexahydro-8H-oxireno[1,7a]indeno[3a,4-b]furan-6(2H)-one [ACD/IUPAC Name]
4a-Hydroxy-2,9,9-triméthyl-5-méthylènehexahydro-8H-oxiréno[1,7a]indéno[3a,4-b]furan-6(2H)-one [French] [ACD/IUPAC Name]
4a-Hydroxy-2,9,9-trimethyl-5-methylenhexahydro-8H-oxireno[1,7a]indeno[3a,4-b]furan-6(2H)-on [German] [ACD/IUPAC Name]
8H-Oxireno[1,7a]indeno[3a,4-b]furan-6(2H)-one, hexahydro-4a-hydroxy-2,9,9-trimethyl-5-methylene- [ACD/Index Name]
79232-29-4 [RN]
8H-Oxireno(1,7a)indeno(3a,4-b)furan-6(2H)-one, hexahydro-4a-hydroxy-2,9,9-trimethyl-5-methylene-, (2R-(1aR*,2α,4aβ,7aS*,9aα))-
ALLIACOL A

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 451.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 82.0±6.0 kJ/mol
Flash Point: 171.4±22.2 °C
Index of Refraction: 1.575
Molar Refractivity: 68.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.29
ACD/KOC (pH 5.5): 197.34
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.29
ACD/KOC (pH 7.4): 197.34
Polar Surface Area: 59 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 205.8±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-007  (Modified Grain method)
    Subcooled liquid VP: 1.46E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8501
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  905.08 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Epoxides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.49E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.173E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -9.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2872
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8981  (months      )
   Biowin4 (Primary Survey Model) :   3.0718  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6391
   Biowin6 (MITI Non-Linear Model):   0.3534
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2531
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000195 Pa (1.46E-006 mm Hg)
  Log Koa (Koawin est  ): 10.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0154 
       Octanol/air (Koa) model:  0.00662 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.358 
       Mackay model           :  0.552 
       Octanol/air (Koa) model:  0.346 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.3186 E-12 cm3/molecule-sec
      Half-Life =     0.312 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.740 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.455 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.57
      Log Koc:  1.164 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.088 (BCF = 1.226)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  9.49E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.003E+008  hours   (4.179E+006 days)
    Half-Life from Model Lake : 1.094E+009  hours   (4.559E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000165        7.14         1000       
   Water     43              1.44e+003    1000       
   Soil      56.9            2.88e+003    1000       
   Sediment  0.0924          1.3e+004     0          
     Persistence Time: 1.29e+003 hr




                    

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